Starting phenix.real_space_refine on Thu May 15 11:47:32 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.cif Found real_map, /net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.map" model { file = "/net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8fy5_29553/05_2025/8fy5_29553.cif" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 38 5.16 5 C 4244 2.51 5 N 1086 2.21 5 O 1080 1.98 5 H 6754 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 24 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 13202 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 6163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 6163 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 16, 'TRANS': 370} Chain breaks: 1 Chain: "B" Number of atoms: 6163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 6163 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 16, 'TRANS': 370} Chain breaks: 1 Chain: "C" Number of atoms: 438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 438 Classifications: {'peptide': 28} Link IDs: {'PTRANS': 1, 'TRANS': 26} Chain: "D" Number of atoms: 438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 438 Classifications: {'peptide': 28} Link IDs: {'PTRANS': 1, 'TRANS': 26} Time building chain proxies: 7.24, per 1000 atoms: 0.55 Number of scatterers: 13202 At special positions: 0 Unit cell: (107.07, 75.53, 80.51, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 38 16.00 O 1080 8.00 N 1086 7.00 C 4244 6.00 H 6754 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.88 Conformation dependent library (CDL) restraints added in 1.1 seconds 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1576 Finding SS restraints... Secondary structure from input PDB file: 45 helices and 2 sheets defined 90.4% alpha, 0.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.05 Creating SS restraints... Processing helix chain 'A' and resid 33 through 50 removed outlier: 3.593A pdb=" N ILE A 46 " --> pdb=" O ALA A 42 " (cutoff:3.500A) Processing helix chain 'A' and resid 51 through 57 removed outlier: 4.047A pdb=" N VAL A 55 " --> pdb=" O MET A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 102 removed outlier: 4.806A pdb=" N ARG A 72 " --> pdb=" O ARG A 68 " (cutoff:3.500A) Processing helix chain 'A' and resid 106 through 121 Processing helix chain 'A' and resid 122 through 133 Processing helix chain 'A' and resid 136 through 164 removed outlier: 4.299A pdb=" N ILE A 140 " --> pdb=" O VAL A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 168 Processing helix chain 'A' and resid 169 through 175 Processing helix chain 'A' and resid 177 through 190 removed outlier: 3.645A pdb=" N TYR A 181 " --> pdb=" O HIS A 177 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG A 183 " --> pdb=" O ALA A 179 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N VAL A 185 " --> pdb=" O TYR A 181 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N LEU A 186 " --> pdb=" O ARG A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 257 through 274 Processing helix chain 'A' and resid 274 through 284 removed outlier: 3.556A pdb=" N LEU A 278 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP A 279 " --> pdb=" O LEU A 275 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE A 280 " --> pdb=" O LEU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 287 through 295 Processing helix chain 'A' and resid 298 through 333 Proline residue: A 308 - end of helix removed outlier: 3.862A pdb=" N HIS A 333 " --> pdb=" O SER A 329 " (cutoff:3.500A) Processing helix chain 'A' and resid 339 through 353 Processing helix chain 'A' and resid 354 through 364 Processing helix chain 'A' and resid 368 through 399 removed outlier: 3.809A pdb=" N GLU A 372 " --> pdb=" O GLN A 368 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU A 373 " --> pdb=" O PRO A 369 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU A 374 " --> pdb=" O ARG A 370 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N PHE A 389 " --> pdb=" O LEU A 385 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLN A 390 " --> pdb=" O ALA A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 400 through 405 Processing helix chain 'A' and resid 406 through 410 Processing helix chain 'A' and resid 415 through 440 removed outlier: 4.878A pdb=" N TYR A 426 " --> pdb=" O LYS A 422 " (cutoff:3.500A) Proline residue: A 427 - end of helix removed outlier: 3.874A pdb=" N CYS A 438 " --> pdb=" O PHE A 434 " (cutoff:3.500A) Processing helix chain 'A' and resid 443 through 461 Proline residue: A 456 - end of helix Processing helix chain 'A' and resid 461 through 476 removed outlier: 3.824A pdb=" N ARG A 474 " --> pdb=" O LEU A 470 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL A 475 " --> pdb=" O ALA A 471 " (cutoff:3.500A) Processing helix chain 'B' and resid 33 through 50 removed outlier: 3.589A pdb=" N ILE B 46 " --> pdb=" O ALA B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 57 removed outlier: 4.089A pdb=" N VAL B 55 " --> pdb=" O MET B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 66 through 102 removed outlier: 4.689A pdb=" N ARG B 72 " --> pdb=" O ARG B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 121 Processing helix chain 'B' and resid 122 through 133 Processing helix chain 'B' and resid 136 through 164 removed outlier: 4.319A pdb=" N ILE B 140 " --> pdb=" O VAL B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 168 Processing helix chain 'B' and resid 169 through 175 Processing helix chain 'B' and resid 177 through 190 removed outlier: 3.561A pdb=" N TYR B 181 " --> pdb=" O HIS B 177 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG B 183 " --> pdb=" O ALA B 179 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL B 185 " --> pdb=" O TYR B 181 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N LEU B 186 " --> pdb=" O ARG B 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 257 through 274 Processing helix chain 'B' and resid 274 through 284 removed outlier: 3.569A pdb=" N LEU B 278 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASP B 279 " --> pdb=" O LEU B 275 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE B 280 " --> pdb=" O LEU B 276 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 295 Processing helix chain 'B' and resid 298 through 333 Proline residue: B 308 - end of helix removed outlier: 3.867A pdb=" N HIS B 333 " --> pdb=" O SER B 329 " (cutoff:3.500A) Processing helix chain 'B' and resid 339 through 353 Processing helix chain 'B' and resid 354 through 364 Processing helix chain 'B' and resid 368 through 370 No H-bonds generated for 'chain 'B' and resid 368 through 370' Processing helix chain 'B' and resid 371 through 399 removed outlier: 3.839A pdb=" N PHE B 389 " --> pdb=" O LEU B 385 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN B 390 " --> pdb=" O ALA B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 400 through 405 Processing helix chain 'B' and resid 406 through 410 Processing helix chain 'B' and resid 415 through 440 removed outlier: 4.863A pdb=" N TYR B 426 " --> pdb=" O LYS B 422 " (cutoff:3.500A) Proline residue: B 427 - end of helix removed outlier: 3.732A pdb=" N CYS B 438 " --> pdb=" O PHE B 434 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 461 removed outlier: 3.570A pdb=" N ILE B 453 " --> pdb=" O HIS B 449 " (cutoff:3.500A) Proline residue: B 456 - end of helix Processing helix chain 'B' and resid 461 through 476 removed outlier: 3.904A pdb=" N VAL B 475 " --> pdb=" O ALA B 471 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 410 Processing helix chain 'D' and resid 384 through 410 Processing sheet with id=AA1, first strand: chain 'A' and resid 255 through 256 removed outlier: 4.234A pdb=" N ALA A 337 " --> pdb=" O LEU A 256 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 255 through 256 removed outlier: 4.296A pdb=" N ALA B 337 " --> pdb=" O LEU B 256 " (cutoff:3.500A) 520 hydrogen bonds defined for protein. 1542 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.75 Time building geometry restraints manager: 4.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 6736 1.03 - 1.23: 19 1.23 - 1.42: 2681 1.42 - 1.61: 3852 1.61 - 1.81: 58 Bond restraints: 13346 Sorted by residual: bond pdb=" CB PRO B 369 " pdb=" CG PRO B 369 " ideal model delta sigma weight residual 1.492 1.610 -0.118 5.00e-02 4.00e+02 5.53e+00 bond pdb=" N LEU D 383 " pdb=" CA LEU D 383 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.98e+00 bond pdb=" N LEU C 383 " pdb=" CA LEU C 383 " ideal model delta sigma weight residual 1.458 1.490 -0.032 1.90e-02 2.77e+03 2.87e+00 bond pdb=" N ILE A 30 " pdb=" CA ILE A 30 " ideal model delta sigma weight residual 1.458 1.489 -0.031 1.90e-02 2.77e+03 2.71e+00 bond pdb=" N ILE B 30 " pdb=" CA ILE B 30 " ideal model delta sigma weight residual 1.458 1.489 -0.031 1.90e-02 2.77e+03 2.71e+00 ... (remaining 13341 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.78: 23942 1.78 - 3.56: 211 3.56 - 5.34: 45 5.34 - 7.12: 3 7.12 - 8.89: 1 Bond angle restraints: 24202 Sorted by residual: angle pdb=" CA PRO B 369 " pdb=" N PRO B 369 " pdb=" CD PRO B 369 " ideal model delta sigma weight residual 112.00 103.11 8.89 1.40e+00 5.10e-01 4.04e+01 angle pdb=" N VAL A 475 " pdb=" CA VAL A 475 " pdb=" C VAL A 475 " ideal model delta sigma weight residual 111.90 108.05 3.85 8.10e-01 1.52e+00 2.26e+01 angle pdb=" N ARG A 474 " pdb=" CA ARG A 474 " pdb=" C ARG A 474 " ideal model delta sigma weight residual 114.56 109.40 5.16 1.27e+00 6.20e-01 1.65e+01 angle pdb=" N ARG B 474 " pdb=" CA ARG B 474 " pdb=" C ARG B 474 " ideal model delta sigma weight residual 114.56 109.56 5.00 1.27e+00 6.20e-01 1.55e+01 angle pdb=" C LEU D 383 " pdb=" N ILE D 384 " pdb=" CA ILE D 384 " ideal model delta sigma weight residual 120.24 122.19 -1.95 6.30e-01 2.52e+00 9.61e+00 ... (remaining 24197 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.44: 5593 17.44 - 34.88: 440 34.88 - 52.31: 159 52.31 - 69.75: 49 69.75 - 87.19: 7 Dihedral angle restraints: 6248 sinusoidal: 3352 harmonic: 2896 Sorted by residual: dihedral pdb=" CA LEU A 276 " pdb=" C LEU A 276 " pdb=" N ILE A 277 " pdb=" CA ILE A 277 " ideal model delta harmonic sigma weight residual 180.00 160.16 19.84 0 5.00e+00 4.00e-02 1.57e+01 dihedral pdb=" CA LEU B 276 " pdb=" C LEU B 276 " pdb=" N ILE B 277 " pdb=" CA ILE B 277 " ideal model delta harmonic sigma weight residual 180.00 160.26 19.74 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA PHE B 99 " pdb=" C PHE B 99 " pdb=" N GLN B 100 " pdb=" CA GLN B 100 " ideal model delta harmonic sigma weight residual 180.00 161.33 18.67 0 5.00e+00 4.00e-02 1.39e+01 ... (remaining 6245 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 751 0.030 - 0.060: 235 0.060 - 0.090: 85 0.090 - 0.120: 31 0.120 - 0.150: 4 Chirality restraints: 1106 Sorted by residual: chirality pdb=" CA ILE A 30 " pdb=" N ILE A 30 " pdb=" C ILE A 30 " pdb=" CB ILE A 30 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.63e-01 chirality pdb=" CA ILE B 30 " pdb=" N ILE B 30 " pdb=" C ILE B 30 " pdb=" CB ILE B 30 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.71e-01 chirality pdb=" CA PRO B 165 " pdb=" N PRO B 165 " pdb=" C PRO B 165 " pdb=" CB PRO B 165 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.78e-01 ... (remaining 1103 not shown) Planarity restraints: 1888 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN B 368 " 0.094 5.00e-02 4.00e+02 1.37e-01 2.99e+01 pdb=" N PRO B 369 " -0.236 5.00e-02 4.00e+02 pdb=" CA PRO B 369 " 0.071 5.00e-02 4.00e+02 pdb=" CD PRO B 369 " 0.071 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE A 164 " 0.045 5.00e-02 4.00e+02 6.88e-02 7.58e+00 pdb=" N PRO A 165 " -0.119 5.00e-02 4.00e+02 pdb=" CA PRO A 165 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO A 165 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE B 164 " -0.042 5.00e-02 4.00e+02 6.43e-02 6.61e+00 pdb=" N PRO B 165 " 0.111 5.00e-02 4.00e+02 pdb=" CA PRO B 165 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO B 165 " -0.036 5.00e-02 4.00e+02 ... (remaining 1885 not shown) Histogram of nonbonded interaction distances: 1.62 - 2.22: 1114 2.22 - 2.81: 29180 2.81 - 3.41: 37859 3.41 - 4.00: 48357 4.00 - 4.60: 76251 Nonbonded interactions: 192761 Sorted by model distance: nonbonded pdb=" O PHE A 434 " pdb=" HG1 THR A 437 " model vdw 1.625 2.450 nonbonded pdb=" O GLN A 173 " pdb="HH21 ARG A 178 " model vdw 1.672 2.450 nonbonded pdb=" O ALA A 364 " pdb="HH12 ARG A 375 " model vdw 1.676 2.450 nonbonded pdb=" O PHE B 434 " pdb=" HG1 THR B 437 " model vdw 1.693 2.450 nonbonded pdb=" OD1 ASP A 290 " pdb="HH12 ARG A 294 " model vdw 1.705 2.450 ... (remaining 192756 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.04 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.130 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.230 Extract box with map and model: 0.550 Check model and map are aligned: 0.100 Set scattering table: 0.130 Process input model: 32.100 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.118 6592 Z= 0.169 Angle : 0.607 8.894 8974 Z= 0.356 Chirality : 0.036 0.150 1106 Planarity : 0.006 0.137 1098 Dihedral : 14.569 85.695 2318 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 0.00 % Allowed : 13.36 % Favored : 86.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.45 (0.31), residues: 818 helix: 1.96 (0.20), residues: 694 sheet: None (None), residues: 0 loop : -0.22 (0.66), residues: 124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.005 0.001 HIS A 328 PHE 0.014 0.001 PHE A 448 TYR 0.008 0.001 TYR B 426 ARG 0.002 0.000 ARG B 72 Details of bonding type rmsd hydrogen bonds : bond 0.11321 ( 520) hydrogen bonds : angle 5.93532 ( 1542) covalent geometry : bond 0.00387 ( 6592) covalent geometry : angle 0.60717 ( 8974) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 90 time to evaluate : 0.929 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 90 average time/residue: 0.4144 time to fit residues: 49.6640 Evaluate side-chains 87 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 87 time to evaluate : 0.944 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 67 optimal weight: 0.9990 chunk 60 optimal weight: 2.9990 chunk 33 optimal weight: 2.9990 chunk 20 optimal weight: 2.9990 chunk 40 optimal weight: 0.0770 chunk 32 optimal weight: 0.8980 chunk 62 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 38 optimal weight: 2.9990 chunk 46 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 overall best weight: 1.3944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.135759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3029 r_free = 0.3029 target = 0.101226 restraints weight = 22996.281| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.104323 restraints weight = 16188.297| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3096 r_free = 0.3096 target = 0.106123 restraints weight = 13232.254| |-----------------------------------------------------------------------------| r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.0616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 6592 Z= 0.167 Angle : 0.564 5.783 8974 Z= 0.301 Chirality : 0.036 0.135 1106 Planarity : 0.005 0.076 1098 Dihedral : 4.237 20.579 890 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 4.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 1.58 % Allowed : 12.21 % Favored : 86.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.46 (0.30), residues: 818 helix: 2.04 (0.20), residues: 696 sheet: None (None), residues: 0 loop : -0.78 (0.59), residues: 122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.006 0.001 HIS B 328 PHE 0.011 0.001 PHE A 448 TYR 0.008 0.002 TYR A 359 ARG 0.002 0.000 ARG B 178 Details of bonding type rmsd hydrogen bonds : bond 0.04407 ( 520) hydrogen bonds : angle 4.91339 ( 1542) covalent geometry : bond 0.00384 ( 6592) covalent geometry : angle 0.56420 ( 8974) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 93 time to evaluate : 1.039 Fit side-chains revert: symmetry clash REVERT: B 464 LEU cc_start: 0.8820 (tt) cc_final: 0.8563 (mp) REVERT: B 468 LEU cc_start: 0.6823 (tt) cc_final: 0.6313 (mp) outliers start: 11 outliers final: 6 residues processed: 100 average time/residue: 0.4092 time to fit residues: 54.6036 Evaluate side-chains 95 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 89 time to evaluate : 1.040 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain B residue 304 SER Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 25 optimal weight: 2.9990 chunk 74 optimal weight: 1.9990 chunk 78 optimal weight: 1.9990 chunk 13 optimal weight: 0.6980 chunk 7 optimal weight: 1.9990 chunk 77 optimal weight: 1.9990 chunk 18 optimal weight: 1.9990 chunk 1 optimal weight: 0.9980 chunk 48 optimal weight: 1.9990 chunk 57 optimal weight: 0.5980 chunk 60 optimal weight: 1.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.135223 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3011 r_free = 0.3011 target = 0.100049 restraints weight = 23119.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.103186 restraints weight = 16372.992| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.104903 restraints weight = 13414.701| |-----------------------------------------------------------------------------| r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 moved from start: 0.1007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 6592 Z= 0.154 Angle : 0.531 5.827 8974 Z= 0.281 Chirality : 0.035 0.124 1106 Planarity : 0.005 0.060 1098 Dihedral : 4.159 20.274 890 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 3.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 1.01 % Allowed : 13.07 % Favored : 85.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.63 (0.30), residues: 818 helix: 2.18 (0.20), residues: 696 sheet: None (None), residues: 0 loop : -0.87 (0.58), residues: 122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.006 0.001 HIS B 328 PHE 0.010 0.001 PHE A 434 TYR 0.009 0.002 TYR A 313 ARG 0.002 0.000 ARG B 370 Details of bonding type rmsd hydrogen bonds : bond 0.04152 ( 520) hydrogen bonds : angle 4.66843 ( 1542) covalent geometry : bond 0.00352 ( 6592) covalent geometry : angle 0.53140 ( 8974) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 87 time to evaluate : 0.949 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6273 (OUTLIER) cc_final: 0.4775 (mm-40) REVERT: B 464 LEU cc_start: 0.8794 (tt) cc_final: 0.8537 (mp) REVERT: B 468 LEU cc_start: 0.6790 (tt) cc_final: 0.6277 (mp) outliers start: 7 outliers final: 6 residues processed: 91 average time/residue: 0.3951 time to fit residues: 48.3399 Evaluate side-chains 90 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 83 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain B residue 304 SER Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 54 optimal weight: 1.9990 chunk 10 optimal weight: 3.9990 chunk 38 optimal weight: 1.9990 chunk 73 optimal weight: 2.9990 chunk 46 optimal weight: 2.9990 chunk 11 optimal weight: 1.9990 chunk 39 optimal weight: 0.5980 chunk 48 optimal weight: 1.9990 chunk 77 optimal weight: 2.9990 chunk 28 optimal weight: 2.9990 chunk 72 optimal weight: 3.9990 overall best weight: 1.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.133373 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.097891 restraints weight = 22992.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3019 r_free = 0.3019 target = 0.100938 restraints weight = 16595.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3042 r_free = 0.3042 target = 0.102592 restraints weight = 13721.321| |-----------------------------------------------------------------------------| r_work (final): 0.3034 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.1185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 6592 Z= 0.191 Angle : 0.549 5.969 8974 Z= 0.291 Chirality : 0.036 0.126 1106 Planarity : 0.005 0.055 1098 Dihedral : 4.139 20.817 890 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.30 % Allowed : 11.93 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.46 (0.30), residues: 818 helix: 2.05 (0.20), residues: 700 sheet: None (None), residues: 0 loop : -0.94 (0.58), residues: 118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.006 0.001 HIS B 328 PHE 0.011 0.001 PHE A 434 TYR 0.008 0.002 TYR A 359 ARG 0.003 0.000 ARG A 375 Details of bonding type rmsd hydrogen bonds : bond 0.04205 ( 520) hydrogen bonds : angle 4.55764 ( 1542) covalent geometry : bond 0.00451 ( 6592) covalent geometry : angle 0.54933 ( 8974) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 86 time to evaluate : 0.942 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6429 (OUTLIER) cc_final: 0.4979 (mm-40) outliers start: 16 outliers final: 12 residues processed: 99 average time/residue: 0.4022 time to fit residues: 53.0579 Evaluate side-chains 91 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 78 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 304 SER Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 304 SER Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 55 optimal weight: 0.9990 chunk 51 optimal weight: 0.9990 chunk 50 optimal weight: 0.7980 chunk 34 optimal weight: 2.9990 chunk 0 optimal weight: 2.9990 chunk 77 optimal weight: 1.9990 chunk 43 optimal weight: 0.3980 chunk 68 optimal weight: 2.9990 chunk 70 optimal weight: 0.7980 chunk 38 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 284 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.135443 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3017 r_free = 0.3017 target = 0.100113 restraints weight = 23041.712| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.102889 restraints weight = 17671.123| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.104617 restraints weight = 15057.254| |-----------------------------------------------------------------------------| r_work (final): 0.3084 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.1452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6592 Z= 0.122 Angle : 0.508 5.883 8974 Z= 0.268 Chirality : 0.035 0.121 1106 Planarity : 0.004 0.055 1098 Dihedral : 4.066 19.730 890 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 3.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.01 % Allowed : 11.78 % Favored : 86.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.74 (0.30), residues: 818 helix: 2.25 (0.20), residues: 700 sheet: None (None), residues: 0 loop : -0.92 (0.59), residues: 118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 324 HIS 0.006 0.001 HIS B 328 PHE 0.009 0.001 PHE A 434 TYR 0.009 0.002 TYR A 313 ARG 0.003 0.000 ARG A 367 Details of bonding type rmsd hydrogen bonds : bond 0.03781 ( 520) hydrogen bonds : angle 4.43362 ( 1542) covalent geometry : bond 0.00268 ( 6592) covalent geometry : angle 0.50786 ( 8974) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 80 time to evaluate : 1.021 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6402 (OUTLIER) cc_final: 0.4989 (mm-40) REVERT: A 352 VAL cc_start: 0.8703 (OUTLIER) cc_final: 0.8478 (t) REVERT: A 426 TYR cc_start: 0.9302 (OUTLIER) cc_final: 0.9099 (m-80) REVERT: B 468 LEU cc_start: 0.6820 (tt) cc_final: 0.6334 (mp) outliers start: 14 outliers final: 8 residues processed: 90 average time/residue: 0.4031 time to fit residues: 48.7974 Evaluate side-chains 90 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 79 time to evaluate : 0.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 352 VAL Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain B residue 36 MET Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 52 optimal weight: 0.9990 chunk 21 optimal weight: 0.5980 chunk 18 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 38 optimal weight: 2.9990 chunk 57 optimal weight: 0.8980 chunk 67 optimal weight: 1.9990 chunk 72 optimal weight: 0.9980 chunk 66 optimal weight: 0.7980 chunk 11 optimal weight: 2.9990 chunk 19 optimal weight: 0.7980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.135815 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.100287 restraints weight = 23243.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.102862 restraints weight = 17721.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.105004 restraints weight = 15063.095| |-----------------------------------------------------------------------------| r_work (final): 0.3100 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8462 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 6592 Z= 0.122 Angle : 0.502 5.896 8974 Z= 0.263 Chirality : 0.035 0.121 1106 Planarity : 0.004 0.051 1098 Dihedral : 4.000 18.867 890 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 4.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.01 % Allowed : 11.49 % Favored : 86.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.85 (0.30), residues: 818 helix: 2.32 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.96 (0.60), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 324 HIS 0.005 0.001 HIS B 328 PHE 0.009 0.001 PHE A 434 TYR 0.008 0.001 TYR A 313 ARG 0.003 0.000 ARG B 309 Details of bonding type rmsd hydrogen bonds : bond 0.03687 ( 520) hydrogen bonds : angle 4.33899 ( 1542) covalent geometry : bond 0.00275 ( 6592) covalent geometry : angle 0.50163 ( 8974) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 79 time to evaluate : 1.008 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6523 (OUTLIER) cc_final: 0.5131 (mm-40) REVERT: A 352 VAL cc_start: 0.8702 (OUTLIER) cc_final: 0.8491 (t) REVERT: A 426 TYR cc_start: 0.9306 (OUTLIER) cc_final: 0.9099 (m-80) REVERT: B 464 LEU cc_start: 0.8775 (tt) cc_final: 0.8532 (mp) REVERT: B 468 LEU cc_start: 0.6829 (tt) cc_final: 0.6328 (mp) outliers start: 14 outliers final: 7 residues processed: 90 average time/residue: 0.4081 time to fit residues: 49.6054 Evaluate side-chains 89 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 79 time to evaluate : 0.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 352 VAL Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 71 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 41 optimal weight: 0.0050 chunk 61 optimal weight: 1.9990 chunk 75 optimal weight: 0.9990 chunk 53 optimal weight: 9.9990 chunk 3 optimal weight: 4.9990 chunk 7 optimal weight: 3.9990 chunk 43 optimal weight: 1.9990 chunk 45 optimal weight: 3.9990 chunk 79 optimal weight: 2.9990 overall best weight: 1.1400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 166 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.135100 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.099726 restraints weight = 23063.206| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3049 r_free = 0.3049 target = 0.102463 restraints weight = 17704.251| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.103856 restraints weight = 15090.770| |-----------------------------------------------------------------------------| r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.1676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 6592 Z= 0.140 Angle : 0.512 5.962 8974 Z= 0.268 Chirality : 0.035 0.126 1106 Planarity : 0.004 0.051 1098 Dihedral : 3.979 19.200 890 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 1.87 % Allowed : 12.07 % Favored : 86.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.83 (0.30), residues: 818 helix: 2.32 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -1.05 (0.60), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 324 HIS 0.005 0.001 HIS B 328 PHE 0.010 0.001 PHE A 434 TYR 0.008 0.002 TYR B 313 ARG 0.002 0.000 ARG A 72 Details of bonding type rmsd hydrogen bonds : bond 0.03767 ( 520) hydrogen bonds : angle 4.31005 ( 1542) covalent geometry : bond 0.00324 ( 6592) covalent geometry : angle 0.51201 ( 8974) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 85 time to evaluate : 1.042 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6409 (OUTLIER) cc_final: 0.5014 (mm-40) REVERT: A 426 TYR cc_start: 0.9315 (OUTLIER) cc_final: 0.9101 (m-80) REVERT: B 468 LEU cc_start: 0.6875 (tt) cc_final: 0.6403 (mp) outliers start: 13 outliers final: 8 residues processed: 93 average time/residue: 0.4002 time to fit residues: 50.2237 Evaluate side-chains 95 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 85 time to evaluate : 0.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain B residue 36 MET Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 40 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 48 optimal weight: 2.9990 chunk 38 optimal weight: 0.6980 chunk 20 optimal weight: 0.8980 chunk 10 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 22 optimal weight: 2.9990 chunk 44 optimal weight: 2.9990 chunk 13 optimal weight: 0.9980 chunk 46 optimal weight: 1.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.135718 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3016 r_free = 0.3016 target = 0.100279 restraints weight = 23098.689| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.103010 restraints weight = 17797.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.104749 restraints weight = 15202.005| |-----------------------------------------------------------------------------| r_work (final): 0.3084 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8473 moved from start: 0.1763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6592 Z= 0.135 Angle : 0.505 5.934 8974 Z= 0.265 Chirality : 0.035 0.123 1106 Planarity : 0.004 0.049 1098 Dihedral : 3.945 19.045 890 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 2.01 % Allowed : 12.50 % Favored : 85.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.90 (0.30), residues: 818 helix: 2.38 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -1.09 (0.59), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 324 HIS 0.005 0.001 HIS A 328 PHE 0.009 0.001 PHE A 434 TYR 0.008 0.001 TYR B 313 ARG 0.002 0.000 ARG A 72 Details of bonding type rmsd hydrogen bonds : bond 0.03713 ( 520) hydrogen bonds : angle 4.26640 ( 1542) covalent geometry : bond 0.00310 ( 6592) covalent geometry : angle 0.50519 ( 8974) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 85 time to evaluate : 0.990 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6436 (OUTLIER) cc_final: 0.5079 (mm-40) REVERT: A 426 TYR cc_start: 0.9315 (OUTLIER) cc_final: 0.9097 (m-80) REVERT: B 352 VAL cc_start: 0.8714 (OUTLIER) cc_final: 0.8504 (t) REVERT: B 468 LEU cc_start: 0.6874 (tt) cc_final: 0.6416 (mp) outliers start: 14 outliers final: 10 residues processed: 94 average time/residue: 0.4033 time to fit residues: 50.8412 Evaluate side-chains 95 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 82 time to evaluate : 0.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain B residue 36 MET Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 304 SER Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 70 optimal weight: 3.9990 chunk 77 optimal weight: 0.9980 chunk 63 optimal weight: 1.9990 chunk 47 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 chunk 14 optimal weight: 0.9990 chunk 4 optimal weight: 2.9990 chunk 0 optimal weight: 2.9990 chunk 11 optimal weight: 2.9990 chunk 17 optimal weight: 0.4980 chunk 24 optimal weight: 0.9980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.135431 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.100117 restraints weight = 22977.298| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 54)----------------| | r_work = 0.3052 r_free = 0.3052 target = 0.102823 restraints weight = 17784.470| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3071 r_free = 0.3071 target = 0.104249 restraints weight = 15183.960| |-----------------------------------------------------------------------------| r_work (final): 0.3075 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.1866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6592 Z= 0.138 Angle : 0.508 5.938 8974 Z= 0.265 Chirality : 0.035 0.122 1106 Planarity : 0.004 0.049 1098 Dihedral : 3.919 19.115 890 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 1.72 % Allowed : 12.64 % Favored : 85.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.94 (0.30), residues: 818 helix: 2.41 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -1.10 (0.60), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.005 0.001 HIS B 328 PHE 0.009 0.001 PHE A 434 TYR 0.008 0.001 TYR A 313 ARG 0.002 0.000 ARG A 72 Details of bonding type rmsd hydrogen bonds : bond 0.03719 ( 520) hydrogen bonds : angle 4.25022 ( 1542) covalent geometry : bond 0.00319 ( 6592) covalent geometry : angle 0.50793 ( 8974) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 82 time to evaluate : 0.913 Fit side-chains revert: symmetry clash REVERT: A 31 GLN cc_start: 0.6353 (OUTLIER) cc_final: 0.4992 (mm-40) REVERT: A 426 TYR cc_start: 0.9316 (OUTLIER) cc_final: 0.9099 (m-80) REVERT: A 464 LEU cc_start: 0.8835 (tt) cc_final: 0.8608 (mp) REVERT: B 352 VAL cc_start: 0.8720 (OUTLIER) cc_final: 0.8512 (t) REVERT: B 468 LEU cc_start: 0.6823 (tt) cc_final: 0.6420 (mp) outliers start: 12 outliers final: 7 residues processed: 89 average time/residue: 0.4267 time to fit residues: 50.5653 Evaluate side-chains 91 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 81 time to evaluate : 0.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain B residue 36 MET Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain D residue 386 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 54 optimal weight: 0.7980 chunk 5 optimal weight: 1.9990 chunk 4 optimal weight: 1.9990 chunk 19 optimal weight: 0.5980 chunk 36 optimal weight: 0.0170 chunk 10 optimal weight: 1.9990 chunk 12 optimal weight: 0.4980 chunk 46 optimal weight: 2.9990 chunk 61 optimal weight: 1.9990 chunk 42 optimal weight: 2.9990 chunk 32 optimal weight: 0.7980 overall best weight: 0.5418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.137532 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3052 r_free = 0.3052 target = 0.102565 restraints weight = 22930.413| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.105357 restraints weight = 17448.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.106841 restraints weight = 14793.082| |-----------------------------------------------------------------------------| r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8442 moved from start: 0.1944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 6592 Z= 0.103 Angle : 0.495 5.851 8974 Z= 0.255 Chirality : 0.034 0.120 1106 Planarity : 0.004 0.048 1098 Dihedral : 3.820 18.347 890 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 4.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 1.44 % Allowed : 13.07 % Favored : 85.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.19 (0.30), residues: 818 helix: 2.58 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -1.04 (0.59), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 324 HIS 0.004 0.001 HIS B 328 PHE 0.007 0.001 PHE A 434 TYR 0.008 0.001 TYR A 313 ARG 0.002 0.000 ARG A 72 Details of bonding type rmsd hydrogen bonds : bond 0.03469 ( 520) hydrogen bonds : angle 4.17760 ( 1542) covalent geometry : bond 0.00225 ( 6592) covalent geometry : angle 0.49479 ( 8974) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1636 Ramachandran restraints generated. 818 Oldfield, 0 Emsley, 818 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 83 time to evaluate : 0.975 Fit side-chains revert: symmetry clash REVERT: B 352 VAL cc_start: 0.8675 (OUTLIER) cc_final: 0.8470 (t) REVERT: B 468 LEU cc_start: 0.6823 (tt) cc_final: 0.6445 (mp) outliers start: 10 outliers final: 6 residues processed: 90 average time/residue: 0.3995 time to fit residues: 48.4581 Evaluate side-chains 90 residues out of total 696 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 83 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 MET Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain B residue 36 MET Chi-restraints excluded: chain B residue 304 SER Chi-restraints excluded: chain B residue 343 LEU Chi-restraints excluded: chain B residue 352 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 13 optimal weight: 0.9990 chunk 1 optimal weight: 0.8980 chunk 30 optimal weight: 2.9990 chunk 44 optimal weight: 2.9990 chunk 18 optimal weight: 1.9990 chunk 48 optimal weight: 0.8980 chunk 43 optimal weight: 0.9990 chunk 71 optimal weight: 0.9990 chunk 36 optimal weight: 0.0670 chunk 3 optimal weight: 0.6980 chunk 46 optimal weight: 1.9990 overall best weight: 0.7120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.137006 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.101925 restraints weight = 22977.231| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3083 r_free = 0.3083 target = 0.104783 restraints weight = 17498.411| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.106244 restraints weight = 14854.848| |-----------------------------------------------------------------------------| r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8448 moved from start: 0.2082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 6592 Z= 0.114 Angle : 0.497 5.896 8974 Z= 0.256 Chirality : 0.034 0.120 1106 Planarity : 0.004 0.048 1098 Dihedral : 3.798 18.225 890 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 0.86 % Allowed : 13.94 % Favored : 85.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.25 (0.30), residues: 818 helix: 2.62 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.97 (0.60), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 324 HIS 0.005 0.001 HIS A 328 PHE 0.008 0.001 PHE A 99 TYR 0.008 0.001 TYR B 313 ARG 0.002 0.000 ARG A 72 Details of bonding type rmsd hydrogen bonds : bond 0.03510 ( 520) hydrogen bonds : angle 4.14843 ( 1542) covalent geometry : bond 0.00257 ( 6592) covalent geometry : angle 0.49712 ( 8974) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4067.22 seconds wall clock time: 70 minutes 59.51 seconds (4259.51 seconds total)